【摘要】 运用G98W程序,采用Lan12dz基组,对茂金属配合物[2,5-(Me3Si)2MeC5H2FeI(CO)2]进行从头算研究,探讨了配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律,以及一些前线分子轨道的组成特征等.结果表明,标题配合物在能量上可作为结构单元而稳定存在.该结构单元为茂金属配合物的合成、分子组装分析和催化活性研究提供理论依据.更多还原

【Abstract】 In this paper,electronic structures and properties of metallocene has been calculated by means of G98W package and taking Lan12dz basis set.The stabilities of the complexes,some of frontier molecular orbital energies, the populations of the atomic net charges in these complexes and the composition characteristics of some frontier mlecular orbitals have been investigated. The results show that the structure units of the title complexes are energetically stable and they may exist as building blocks. Some results obtained may be useful as references for the synthesis of metallocene complexes,the analysis of the molecular assembly and the study of the active site of the complexes in catalytic system.更多还原